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{
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{
"id": "mp-1028165",
"created_at": "2022-09-04T14:43:38.981834Z",
"structure_string": "Ca1 Mg14 Cu1\n1.0\n6.424325 0.000000 0.000000\n-3.212162 5.563628 0.000000\n0.000000 0.000000 10.319925\nCa Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.176382 0.838190 0.125000 Mg\n0.161766 0.830882 0.625000 Mg\n0.661810 0.323618 0.125000 Mg\n0.669118 0.338234 0.625000 Mg\n0.661810 0.838190 0.125000 Mg\n0.669118 0.830882 0.625000 Mg\n0.330801 0.169199 0.392486 Mg\n0.330801 0.169199 0.857514 Mg\n0.330801 0.661602 0.392486 Mg\n0.330801 0.661602 0.857514 Mg\n0.838398 0.169199 0.392486 Mg\n0.838398 0.169199 0.857514 Mg\n0.833333 0.666667 0.368607 Mg\n0.833333 0.666667 0.881393 Mg\n0.166667 0.333333 0.625000 Cu\n",
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{
"id": "mp-1193611",
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"structure_string": "Ba4 Te4 S12 O8\n1.0\n6.573417 0.000000 0.000000\n0.000000 6.734044 0.000000\n0.000000 0.000000 14.945822\nBa Te S O\n4 4 12 8\ndirect\n0.250000 0.813769 0.500000 Ba\n0.750000 0.186231 0.000000 Ba\n0.750000 0.186231 0.500000 Ba\n0.250000 0.813769 0.000000 Ba\n0.528906 0.615537 0.750000 Te\n0.471094 0.384463 0.250000 Te\n0.971094 0.615537 0.250000 Te\n0.028906 0.384463 0.750000 Te\n0.241579 0.344405 0.603116 S\n0.758421 0.655595 0.103116 S\n0.258421 0.344405 0.396884 S\n0.741579 0.655595 0.896884 S\n0.758421 0.655595 0.396884 S\n0.241579 0.344405 0.896884 S\n0.741579 0.655595 0.603116 S\n0.258421 0.344405 0.103116 S\n0.277578 0.852237 0.750000 S\n0.722422 0.147763 0.250000 S\n0.222422 0.852237 0.250000 S\n0.777578 0.147763 0.750000 S\n0.376081 0.155758 0.917980 O\n0.623919 0.844242 0.417980 O\n0.123919 0.155758 0.082020 O\n0.876081 0.844242 0.582020 O\n0.623919 0.844242 0.082020 O\n0.376081 0.155758 0.582020 O\n0.876081 0.844242 0.917980 O\n0.123919 0.155758 0.417980 O\n",
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"elements": [
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"formula_full": "Ba4 Te4 S12 O8",
"formula_reduced": "BaTeS3O2",
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{
"id": "mp-551826",
"created_at": "2022-09-04T14:43:38.691242Z",
"structure_string": "Nb1 Tl1 Br4 O1\n1.0\n2.041475 6.965354 0.000000\n-2.041475 6.965354 0.000000\n0.000000 2.291923 7.497996\nNb Tl Br O\n1 1 4 1\ndirect\n0.556809 0.443191 0.500000 Nb\n0.000313 0.999687 0.000000 Tl\n0.625420 0.651540 0.200104 Br\n0.352544 0.379454 0.335441 Br\n0.348460 0.374580 0.799896 Br\n0.620546 0.647456 0.664559 Br\n0.995208 0.004792 0.500000 O\n",
"nsites": 7,
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"formula_full": "Nb1 Tl1 Br4 O1",
"formula_reduced": "NbTlBr4O",
"formula_anonymous": "ABCD4",
"energy": -35.42757167,
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"spacegroup": 5
},
{
"id": "mp-1047380",
"created_at": "2022-09-04T14:43:38.708775Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n1.593736 -5.522354 0.000000\n1.593736 5.522354 0.000000\n0.000000 0.000000 10.952827\nMg Sb O\n2 4 8\ndirect\n0.614961 0.385039 0.750000 Mg\n0.385039 0.614961 0.250000 Mg\n0.131686 0.868314 0.080425 Sb\n0.868314 0.131686 0.919575 Sb\n0.131686 0.868314 0.419575 Sb\n0.868314 0.131686 0.580425 Sb\n0.783499 0.216501 0.375972 O\n0.216501 0.783499 0.624028 O\n0.216501 0.783499 0.875972 O\n0.783499 0.216501 0.124028 O\n0.013904 0.986096 0.250000 O\n0.986096 0.013904 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "mp-1236668",
"created_at": "2022-09-04T14:43:38.878692Z",
"structure_string": "Li1 Sc2 Al2 C2 O2\n1.0\n1.627539 0.939659 12.267530\n-1.627539 0.939659 12.267530\n0.000000 -1.879321 12.267530\nLi Sc Al C O\n1 2 2 2 2\ndirect\n0.117905 0.117905 0.117905 Li\n0.988588 0.988588 0.988588 Sc\n0.517882 0.517882 0.517882 Sc\n0.715357 0.715357 0.715356 Al\n0.262769 0.262769 0.262769 Al\n0.615546 0.615546 0.615546 C\n0.361543 0.361543 0.361543 C\n0.211890 0.211890 0.211890 O\n0.821020 0.821020 0.821019 O\n",
"nsites": 9,
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"elements": [
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"Al",
"C",
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],
"chemical_system": "Al-C-Li-O-Sc",
"density": 3.0511595423864257,
"density_atomic": 0.07995248861631643,
"volume": 112.56685258654113,
"volume_molar": 7.532149235403564,
"formula_full": "Li1 Sc2 Al2 C2 O2",
"formula_reduced": "LiSc2Al2(CO)2",
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"energy": -64.57142046,
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{
"id": "mp-619100",
"created_at": "2022-09-04T14:43:39.096254Z",
"structure_string": "Li4 Eu4 Ti4 O16\n1.0\n5.306010 0.000005 -0.000002\n0.000005 5.357716 0.000817\n-0.000003 0.001766 11.990359\nLi Eu Ti O\n4 4 4 16\ndirect\n0.500017 0.749985 0.490597 Li\n0.999983 0.749985 0.490597 Li\n0.999992 0.249975 0.509395 Li\n0.500008 0.249975 0.509395 Li\n0.249998 0.518750 0.115406 Eu\n0.750003 0.481408 0.884631 Eu\n0.750001 0.981769 0.115415 Eu\n0.250004 0.018394 0.884627 Eu\n0.249999 0.505830 0.710261 Ti\n0.750001 0.994174 0.710301 Ti\n0.749999 0.494190 0.289723 Ti\n0.250000 0.005826 0.289733 Ti\n0.000039 0.250021 0.741628 O\n0.499980 0.249994 0.242096 O\n0.000018 0.249992 0.242096 O\n0.250000 0.954355 0.072803 O\n0.749999 0.545415 0.072847 O\n0.250000 0.511108 0.560836 O\n0.499959 0.250020 0.741627 O\n0.499970 0.749954 0.258395 O\n0.749998 0.045643 0.926993 O\n0.249999 0.011101 0.439116 O\n0.499979 0.749992 0.757928 O\n0.750000 0.488857 0.439110 O\n0.000023 0.749992 0.757928 O\n0.249999 0.454475 0.927238 O\n0.000031 0.749953 0.258395 O\n0.750000 0.988869 0.560884 O\n",
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"volume": 340.86305316121616,
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"formula_full": "Li4 Eu4 Ti4 O16",
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{
"id": "mp-1147526",
"created_at": "2022-09-04T14:43:39.196204Z",
"structure_string": "Ba2 Cu4 Hg4 O8\n1.0\n6.962272 0.000000 0.000000\n0.000000 6.962272 0.000000\n0.000000 0.000000 6.637176\nBa Cu Hg O\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.750000 0.500000 Cu\n0.250000 0.250000 0.500000 Cu\n0.500000 0.000000 0.759443 Hg\n0.500000 0.000000 0.240557 Hg\n0.000000 0.500000 0.240557 Hg\n0.000000 0.500000 0.759443 Hg\n0.789120 0.289120 0.771578 O\n0.710880 0.210880 0.228422 O\n0.210880 0.710880 0.771578 O\n0.289120 0.789120 0.228422 O\n0.289120 0.210880 0.771578 O\n0.789120 0.710880 0.228422 O\n0.210880 0.289120 0.228422 O\n0.710880 0.789120 0.771578 O\n",
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{
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{
"id": "mp-1212063",
"created_at": "2022-09-04T14:43:39.339402Z",
"structure_string": "Lu4 Cr8 O8\n1.0\n-4.474133 4.474133 -4.700638\n4.474133 -4.474133 -4.700638\n-4.474133 -4.474133 4.700638\nLu Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Lu\n0.875000 0.625000 0.750000 Lu\n0.375000 0.125000 0.250000 Lu\n0.875000 0.125000 0.750000 Lu\n0.520418 0.214828 0.694410 Cr\n0.520418 0.826008 0.305590 Cr\n0.576008 0.770418 0.805590 Cr\n0.229582 0.423992 0.194410 Cr\n0.229582 0.035172 0.805590 Cr\n0.964828 0.770418 0.194410 Cr\n0.173992 0.479582 0.694410 Cr\n0.785172 0.479582 0.305590 Cr\n0.675038 0.523932 0.848894 O\n0.675038 0.826144 0.151106 O\n0.576144 0.925038 0.651106 O\n0.074962 0.423856 0.348894 O\n0.074962 0.726068 0.651106 O\n0.273932 0.925038 0.348894 O\n0.173856 0.324962 0.848894 O\n0.476068 0.324962 0.151106 O\n",
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{
"id": "mp-1183004",
"created_at": "2022-09-04T14:43:38.774264Z",
"structure_string": "Al2 Fe1 P2 H18 O18\n1.0\n-5.319348 0.000000 0.000000\n2.401409 6.571873 0.000000\n-0.167448 -2.176141 -11.522179\nAl Fe P H O\n2 1 2 18 18\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.433139 0.921369 0.638166 P\n0.566861 0.078631 0.361834 P\n0.328494 0.327810 0.483118 H\n0.671506 0.672190 0.516882 H\n0.225961 0.706337 0.360494 H\n0.774039 0.293663 0.639506 H\n0.618191 0.565535 0.191607 H\n0.381809 0.434465 0.808393 H\n0.229996 0.537114 0.106563 H\n0.770004 0.462886 0.893437 H\n0.098697 0.341931 0.942534 H\n0.901303 0.658069 0.057466 H\n0.536878 0.328601 0.954735 H\n0.463122 0.671399 0.045265 H\n0.466933 0.936877 0.182648 H\n0.533067 0.063123 0.817352 H\n0.334706 0.647583 0.818653 H\n0.665294 0.352417 0.181347 H\n0.016986 0.467948 0.707507 H\n0.983014 0.532052 0.292493 H\n0.243240 0.038115 0.626038 O\n0.756760 0.961885 0.373962 O\n0.335586 0.695046 0.574756 O\n0.664414 0.304954 0.425244 O\n0.451114 0.915895 0.776763 O\n0.548886 0.084105 0.223237 O\n0.278317 0.959361 0.391056 O\n0.721683 0.040639 0.608944 O\n0.137783 0.287215 0.498795 O\n0.862217 0.712785 0.501205 O\n0.379060 0.673529 0.120036 O\n0.620940 0.326471 0.879964 O\n0.105945 0.283495 0.012212 O\n0.894055 0.716505 0.987788 O\n0.135773 0.551747 0.347633 O\n0.864227 0.448253 0.652367 O\n0.243338 0.499601 0.819997 O\n0.756662 0.500399 0.180003 O\n",
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"formula_full": "Al2 Fe1 P2 H18 O18",
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{
"id": "mp-754834",
"created_at": "2022-09-04T14:43:38.814137Z",
"structure_string": "Er2 Te1 O2\n1.0\n1.939011 -3.358466 0.000000\n1.939011 3.358466 0.000000\n0.000000 0.000000 7.199024\nEr Te O\n2 1 2\ndirect\n0.666667 0.333333 0.194196 Er\n0.333333 0.666667 0.805804 Er\n0.000000 0.000000 0.500000 Te\n0.666667 0.333333 0.880087 O\n0.333333 0.666667 0.119913 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Er",
"Te",
"O"
],
"chemical_system": "Er-O-Te",
"density": 8.750923186562039,
"density_atomic": 0.053326755159545366,
"volume": 93.76156462250097,
"volume_molar": 11.29290680069074,
"formula_full": "Er2 Te1 O2",
"formula_reduced": "Er2TeO2",
"formula_anonymous": "AB2C2",
"energy": -38.46449317,
"energy_per_atom": -7.692898634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.66849317,
"band_gap": 0.4871999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.910000Z",
"spacegroup": 164
},
{
"id": "mp-5015",
"created_at": "2022-09-04T14:43:38.825560Z",
"structure_string": "U3 Al3 Rh3\n1.0\n3.409825 -5.905991 0.000000\n3.409825 5.905991 0.000000\n0.000000 0.000000 4.181778\nU Al Rh\n3 3 3\ndirect\n0.574114 0.000000 0.500000 U\n0.425886 0.425886 0.500000 U\n0.000000 0.574114 0.500000 U\n0.234519 0.000000 0.000000 Al\n0.765481 0.765481 0.000000 Al\n0.000000 0.234519 0.000000 Al\n0.000000 0.000000 0.500000 Rh\n0.333333 0.666667 0.000000 Rh\n0.666667 0.333333 0.000000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"U",
"Al",
"Rh"
],
"chemical_system": "Al-Rh-U",
"density": 10.881859790952316,
"density_atomic": 0.05343510521659308,
"volume": 168.4286007020952,
"volume_molar": 11.270008238198356,
"formula_full": "U3 Al3 Rh3",
"formula_reduced": "UAlRh",
"formula_anonymous": "ABC",
"energy": -72.24638639,
"energy_per_atom": -8.027376265555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.24638639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9970119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.299000Z",
"spacegroup": 189
}
]
}